Update tests

.github/workflows/ci.yml

@@ -20,11 +20,11 @@ jobs:
           env
           cmake -DWITH_CINT2_INTERFACE=1 -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 -DWITH_F12=1 -DWITH_4C1E=1 -Bbuild -DKEEP_GOING=1 .
           cmake --build build
+          pip install numpy mpmath pyscf
       - name: Test for rys-roots
         if: startsWith(matrix.os, 'ubuntu')
         run: |
           cd ${{ github.workspace }}/testsuite
-          pip install numpy mpmath pyscf
           python test_rys_roots.py
       - name: Unittest
         if: startsWith(matrix.os, 'ubuntu')

testsuite/test_int1e.py

@@ -63,6 +63,7 @@ def run(intor, comp=1, suffix='_sph', thr=1e-9):
     args = (mol._atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.natm),
             mol._bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.nbas),
             mol._env.ctypes.data_as(ctypes.c_void_p), cintopt)
+    failed = False
     for i in range(mol.nbas):
         for j in range(mol.nbas):
             ref = mol.intor_by_shell(intor, [i,j], comp=comp)
@@ -79,10 +80,15 @@ def run(intor, comp=1, suffix='_sph', thr=1e-9):
                 mol._env.ctypes.data_as(ctypes.c_void_p))
             if numpy.linalg.norm(ref-buf) > thr:
                 print(intor, '| nopt', i, j, numpy.linalg.norm(ref-buf))#, ref, buf
+                failed = True
             #fn(buf.ctypes.data_as(ctypes.c_void_p),
             #   (ctypes.c_int*2)(i,j), *args)
             #if numpy.linalg.norm(ref-buf) > 1e-7:
             #    print('|', i, j, numpy.linalg.norm(ref-buf))
+    if failed:
+        print('failed')
+    else:
+        print('pass')
 
 run('int1e_ovlp')
 run('int1e_nuc')

testsuite/test_int1e_grids.py

@@ -175,7 +175,11 @@ def test_int1e_grids_sph1(name, vref, dim, place):
             dat = op[:ref.size].reshape(dj, di).T
             if abs(dat - ref).max() > 1e-12:
                 print(i, j, abs(dat - ref).max())
-    print('sum', v1)
+    print('sum', v1, 'diff', v1 - vref)
+    if abs(v1 - vref) < 1e-10:
+        print('pass')
+    else:
+        print('failed')
 
 def test_int1e_grids_sph(name, vref, dim, place):
     intor = getattr(_cint, name)
@@ -199,7 +203,11 @@ def test_int1e_grids_sph(name, vref, dim, place):
                   env_g.ctypes.data_as(ctypes.c_void_p), opt)
             v1 += abs(op[:ngrids*di*dj*dim]).sum()
             cnt += ngrids*di*dj*dim
-    print('sum', v1)
+    print('sum', v1, 'diff', v1 - vref)
+    if abs(v1 - vref) < 1e-10:
+        print('pass')
+    else:
+        print('failed')
 
 def test_mol1():
     import time
@@ -215,6 +223,14 @@ def test_mol1():
     numpy.random.seed(12)
     ngrids = 201
     grids = numpy.random.random((ngrids, 3)) * 12 - 5
+
+    def check(intor, ref):
+        j3c = mol.intor(intor, grids=grids)
+        diff = abs(j3c - ref).max()
+        print(diff)
+        return diff > 1e-12
+
+    failed = False
     for omega in (0, 0.1, -0.1):
         for zeta in (0, 10, 1e16):
             print('omega, zeta', omega, zeta)
@@ -227,27 +243,26 @@ def test_mol1():
             mol.set_rinv_zeta(zeta)
             fmol = pyscf.gto.fakemol_for_charges(grids, expnt)
             ref = df.incore.aux_e2(mol, fmol, intor='int3c2e').transpose(2,0,1)
-            j3c = mol.intor('int1e_grids', grids=grids)
-            print(abs(j3c - ref).max())
+            failed = check('int1e_grids', ref) or failed
 
             ref = df.incore.aux_e2(mol, fmol, intor='int3c2e_ip1').transpose(0,3,1,2)
-            j3c = mol.intor('int1e_grids_ip', grids=grids)
-            print(abs(j3c - ref).max())
+            failed = check('int1e_grids_ip', ref) or failed
 
             ref = df.incore.aux_e2(mol, fmol, intor='int3c2e_ip1_cart').transpose(0,3,1,2)
-            j3c = mol.intor('int1e_grids_ip_cart', grids=grids)
-            print(abs(j3c - ref).max())
+            failed = check('int1e_grids_ip_cart', ref) or failed
 
             ref = df.incore.aux_e2(mol, fmol, intor='int3c2e_ip1_spinor').transpose(0,3,1,2)
-            j3c = mol.intor('int1e_grids_ip_spinor', grids=grids)
-            print(abs(j3c - ref).max())
+            failed = check('int1e_grids_ip_spinor', ref) or failed
 
             ref = df.r_incore.aux_e2(mol, fmol, intor='int3c2e_spsp1_spinor').transpose(2,0,1)
-            j3c = mol.intor('int1e_grids_spvsp_spinor', grids=grids)
-            print(abs(j3c - ref).max())
+            failed = check('int1e_grids_spvsp_spinor', ref) or failed
+    if failed:
+        print('failed')
+    else:
+        print('pass')
 
-test_int1e_grids_sph1('cint1e_grids_sph', 0, 1, 9)
-test_int1e_grids_sph('cint1e_grids_ip_sph', 0, 1, 9)
+test_int1e_grids_sph1('cint1e_grids_sph', 36.81452996003706, 1, 9)
+test_int1e_grids_sph('cint1e_grids_ip_sph', 3279.92861109671, 1, 9)
 try:
     test_mol1()
 except ImportError:

testsuite/test_int2c2e.py

@@ -66,6 +66,7 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
             mol._bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.nbas),
             mol._env.ctypes.data_as(ctypes.c_void_p), cintopt)
 
+    failed = False
     for i in range(mol.nbas):
         for j in range(mol.nbas):
             ref = mol.intor_by_shell(intor2, [i,j], comp=comp)
@@ -82,12 +83,16 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
                 mol._env.ctypes.data_as(ctypes.c_void_p), lib.c_null_ptr())
             if numpy.linalg.norm(ref-buf) > thr:
                 print(intor, '| nopt', i, j, numpy.linalg.norm(ref-buf))#, ref, buf
-                exit()
+                failed = True
             fn1(buf.ctypes.data_as(ctypes.c_void_p),
                 (ctypes.c_int*2)(i,j), *args)
             if numpy.linalg.norm(ref-buf) > thr:
                 print(intor, '|', i, j, numpy.linalg.norm(ref-buf))
-                exit()
+                failed = True
+    if failed:
+        print('failed')
+    else:
+        print('pass')
 
 run('int2c2e')
 run('int2c2e_ip1', 3)

testsuite/test_int3c1e.py

@@ -69,6 +69,7 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
     args = (mol._atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.natm),
             mol._bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.nbas),
             mol._env.ctypes.data_as(ctypes.c_void_p), cintopt)
+    failed = False
     for i in range(mol.nbas):
         for j in range(mol.nbas):
             for k in range(mol.nbas):
@@ -86,10 +87,16 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
                     mol._env.ctypes.data_as(ctypes.c_void_p), lib.c_null_ptr())
                 if numpy.linalg.norm(ref-buf) > thr:
                     print(intor, '| nopt', i, j, k, numpy.linalg.norm(ref-buf))#, ref, buf
+                    failed = True
                 fn1(buf.ctypes.data_as(ctypes.c_void_p),
                     (ctypes.c_int*3)(i,j,k), *args)
                 if numpy.linalg.norm(ref-buf) > thr:
                     print(intor, '|', i, j, k, numpy.linalg.norm(ref-buf))
+                    failed = True
+    if failed:
+        print('failed')
+    else:
+        print('pass')
 
 run('int3c1e')
 #run('int3c1e_p2')